3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 307107
• 分子式: C13H18N2O
• 平均质量: 218.29482
• 单一同位素质量: 218.14191321
• SMILES: N1(C(=O)C(NCC1)C)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCNC(C1=O)C
• InChI: InChI=1S/C13H18N2O/c1-10-3-5-12(6-4-10)9-15-8-7-14-11(2)13(15)16/h3-6,11,14H,7-9H2,1-2H3
• InChIKey: RCEPVMUSZMGPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 3-methyl-1-(4-methylbenzyl)piperazin-2-one

登记号

• MDL号: MFCD06804003

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08907254
• LogD (pH = 7.4): 1.3666055
• Log P: 1.5606482
• 摩尔折射率: 64.5723 cm^3
• 极化性: 25.148836 Å^3
• 极化表面积: 32.34 Å^2